mirror of https://gitlab.com/QEF/q-e.git
172 lines
6.4 KiB
Plaintext
172 lines
6.4 KiB
Plaintext
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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:49
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please acknowledge
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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Parallel version (MPI), running on 1 processors
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--------------------------- All-electron run ----------------------------
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Li-1s
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atomic number is 3.00
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dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1017 r(mesh) = 99.62247 xmin = -7.00 dx = 0.01250
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1 Ry = 13.60569193 eV
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n l nl e(Ry) e(Ha) e(eV)
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1 0 1S 1( 2.00) -3.8109 -1.9055 -51.8501
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2 0 2S 1( 1.00) -0.2112 -0.1056 -2.8740
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2 1 2P 1( 0.00) -0.0801 -0.0401 -1.0902
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eps = 5.0E-15 iter = 23
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Etot = -14.902887 Ry, -7.451444 Ha, -202.764095 eV
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Ekin = 14.803738 Ry, 7.401869 Ha, 201.415098 eV
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Encl = -34.196397 Ry, -17.098198 Ha, -465.265641 eV
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Eh = 8.063383 Ry, 4.031692 Ha, 109.707908 eV
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Exc = -3.573612 Ry, -1.786806 Ha, -48.621461 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.5820 <r2> = 0.4658 r(max) = 0.3593
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s(1S/2S) = -0.000000
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s(2S/2S) = 1.000000 <r> = 3.9075 <r2> = 18.2033 r(max) = 3.1233
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s(2P/2P) = 1.000000 <r> = 5.0406 <r2> = 31.4559 r(max) = 3.8148
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------------------------ End of All-electron run ------------------------
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--------------------- Generating PAW atomic setup --------------------
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Generating local pot.: lloc=1, matching radius rcloc = 1.6500
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Computing core charge for PAW:
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Integrated core pseudo-charge : 0.00
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Wfc 1S rcut= 1.001 Using Troullier-Martins method
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Wfc-us 1S rcutus= 1.780 Estimated cut-off energy= 17.40 Ry
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Wfc 2S rcut= 1.494 Using Troullier-Martins method
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Wfc-us 2S rcutus= 2.120 Estimated cut-off energy= 9.08 Ry
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Wfc 2S rcut= 1.494 Using Troullier-Martins method
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Wfc-us 2S rcutus= 2.120 Estimated cut-off energy= 9.41 Ry
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The bmat matrix
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-0.73958 -0.27511 -0.78154
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0.21345 0.09374 0.26181
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0.60544 0.26255 0.73388
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The bmat + epsilon qq matrix
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-3.50684 -0.25965 -0.79053
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0.49224 0.09332 0.26195
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1.29062 0.26195 0.73391
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The qq matrix
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0.72614 -0.07315 -0.17979
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-0.07315 0.00200 0.00282
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-0.17979 0.00282 0.00064
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multipoles (all-electron charge) - (pseudo charge)
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ns l1:ns1 l2 l=0 l=1 l=2 l=3 l=4 l=5
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1 0: 1 0 0.7261
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2 0: 1 0 0.1357
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2 0: 2 0 0.0020
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3 0: 1 0 0.3592
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3 0: 2 0 0.0028
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3 0: 3 0 0.0006
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Required augmentation: PSQ
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Q pseudized with Bessel functions
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Expected ecutrho= 43.8039 due to l1= 0 l2= 0
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Estimated PAW energy = -14.902887 Ryd
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The PAW screened D coefficients
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-3.50685 -0.30378 -0.76358
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-0.30378 0.09332 0.26195
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-0.76358 0.26195 0.73391
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The PAW descreened D coefficients (US)
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-2.16955 0.00790 0.06817
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0.00790 0.07031 0.19056
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0.06817 0.19056 0.51606
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------------------- End of pseudopotential generation -------------------
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--------------------------- All-electron run ----------------------------
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Li-1s
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atomic number is 3.00
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dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1017 r(mesh) = 99.62247 xmin = -7.00 dx = 0.01250
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1 Ry = 13.60569193 eV
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n l nl e(Ry) e(Ha) e(eV)
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1 0 1S 1( 2.00) -3.8109 -1.9055 -51.8501
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2 0 2S 1( 1.00) -0.2112 -0.1056 -2.8740
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2 1 2P 1( 0.00) -0.0801 -0.0401 -1.0902
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eps = 5.0E-15 iter = 23
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Etot = -14.902887 Ry, -7.451444 Ha, -202.764095 eV
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Ekin = 14.803738 Ry, 7.401869 Ha, 201.415098 eV
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Encl = -34.196397 Ry, -17.098198 Ha, -465.265641 eV
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Eh = 8.063383 Ry, 4.031692 Ha, 109.707908 eV
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Exc = -3.573612 Ry, -1.786806 Ha, -48.621461 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.5820 <r2> = 0.4658 r(max) = 0.3593
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s(1S/2S) = -0.000000
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s(2S/2S) = 1.000000 <r> = 3.9075 <r2> = 18.2033 r(max) = 3.1233
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s(2P/2P) = 1.000000 <r> = 5.0406 <r2> = 31.4559 r(max) = 3.8148
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 2.44772
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Computing logarithmic derivative in 2.44772
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Computing the partial wave expansion
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no projector for channel: 1
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---------------------- Testing the pseudopotential ----------------------
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Li-1s
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atomic number is 3.00 valence charge is 3.00
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dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1017 r(mesh) = 99.62247 xmin = -7.00 dx = 0.01250
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n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
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1 0 1S 1( 2.00) -3.81091 -3.81091 0.00000
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1 0 2S 1( 1.00) -0.21124 -0.21124 0.00000
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2 1 2P 1( 0.00) -0.08013 -0.08013 0.00000
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eps = 5.6E-15 iter = 1
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Etot = -14.902887 Ry, -7.451444 Ha, -202.764095 eV
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Etotps = -14.902887 Ry, -7.451444 Ha, -202.764090 eV
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Ekin = 14.803749 Ry, 7.401875 Ha, 201.415250 eV
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Encl = -34.196407 Ry, -17.098204 Ha, -465.265785 eV
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Ehrt = 8.063383 Ry, 4.031691 Ha, 109.707904 eV
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Ecxc = -3.573612 Ry, -1.786806 Ha, -48.621459 eV
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---------------------- End of pseudopotential test ----------------------
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